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Compound Detail

CHEMBL127650

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O=C1Nc2ccccc2/C1=C\C(=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127650
Phase Preclinical
Structure Type MOL
InChI Key UEDBOSNZRXYIME-UKTHLTGXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.2
MW (Da)
3.67
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrNO2
MW 328.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 5.05 5.05 9000.0 1
SGC-7901
CHEMBL614909
 IC50 4.99 4.99 10200.0 1
NCI-H460
CHEMBL396
 IC50 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 9000.0 nM 5.05 Cytotoxicity against human BGC823 cells assessed as cell growth inhibition after... 29288946
SGC-7901 IC50 = 10200.0 nM 4.99 Cytotoxicity against human SGC7901 cells assessed as cell growth inhibition afte... 29288946
NCI-H460 IC50 = 11500.0 nM 4.94 Cytotoxicity against human NCI-H460 cells assessed as cell growth inhibition aft... 29288946

Literature References

PubMed DOI Target Context # Activities
29288946 10.1016/j.ejmech.2017.12.043 BGC-823 1
29288946 10.1016/j.ejmech.2017.12.043 SGC-7901 1
29288946 10.1016/j.ejmech.2017.12.043 NCI-H460 1

Data from ChEMBL 36 via Core Engine